2-methyl-6-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 381113
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1nn(c(=O)cc1)C)CC2
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C19H17N5O3/c1-23-16(25)8-7-14(22-23)19(27)24-10-9-13-15(11-24)20-17(21-18(13)26)12-5-3-2-4-6-12/h2-8H,9-11H2,1H3,(H,20,21,26)
• InChIKey: HQONTJOZUFLSSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-{4-oxo-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}pyridazin-3-one
• 别名: 7-[(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4675073
• LogD (pH = 7.4): 0.4582279
• Log P: 0.46763003
• 摩尔折射率: 100.4918 cm^3
• 极化性: 36.70849 Å^3
• 极化表面积: 94.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.006041

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.06
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 2